2-{4-[(3,5-dimethylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 702903
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: N1(C(CN(Cc2cc(cc(c2)C)C)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H32N2O/c1-15(2)12-21-7-6-20(14-19(21)5-8-22)13-18-10-16(3)9-17(4)11-18/h9-11,15,19,22H,5-8,12-14H2,1-4H3
• InChIKey: QTEQFOCGSWMCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-dimethylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-dimethylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-dimethylbenzyl)-1-isobutyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16172877
• LogD (pH = 7.4): 1.6390816
• Log P: 3.462533
• 摩尔折射率: 95.3053 cm^3
• 极化性: 37.092716 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -1.43
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5